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4ANL
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BU of 4anl by Molmil
Structure of G1269A Mutant Anaplastic Lymphoma Kinase
分子名称: ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2012-03-20
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
4ANQ
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BU of 4anq by Molmil
Structure of G1269A Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2012-03-21
公開日2013-03-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
3ZZE
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BU of 3zze by Molmil
Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide
分子名称: (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Deng, Y, Ryan, K, Cui, J.J.
登録日2011-08-31
公開日2011-09-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3ZXZ
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X-ray Structure of PF-04217903 bound to the kinase domain of c-Met
分子名称: 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2011-08-16
公開日2011-08-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AOI
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BU of 4aoi by Molmil
Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile
分子名称: 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2012-03-27
公開日2012-09-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AP7
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BU of 4ap7 by Molmil
Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol
分子名称: 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Wickersham, J.
登録日2012-03-30
公開日2012-09-26
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3ZCL
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BU of 3zcl by Molmil
X-ray Structure of c-Met kinase in complex with inhibitor (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3- b)pyridazin-6-amine
分子名称: (S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K.
登録日2012-11-20
公開日2013-11-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
3ZC5
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BU of 3zc5 by Molmil
X-ray Structure of c-Met kinase in complex with inhibitor (S)-6-(1-(6- (1-methyl-1H-pyrazol-4-yl)-(1,2,4)triazolo(4,3-b)pyridazin-3-yl)ethyl) quinoline.
分子名称: 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K.
登録日2012-11-15
公開日2013-11-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
5ZAZ
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BU of 5zaz by Molmil
Solution structure of integrin b2 monomer tranmembrane domain in bicelle
分子名称: Integrin beta-2
著者Li, H, Guo, J, Xu, C.
登録日2018-02-09
公開日2018-10-17
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Intramembrane ionic protein-lipid interaction regulates integrin structure and function.
PLoS Biol., 16, 2018
2XP2
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BU of 2xp2 by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066)
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Timofeevski, S, Marrone, T, Cui, J.J.
登録日2010-08-24
公開日2010-09-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
3ZBX
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BU of 3zbx by Molmil
X-ray Structure of c-Met kinase in complex with inhibitor 6-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl) quinoline.
分子名称: 6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Wickersham, J, Ryan, K.
登録日2012-11-13
公開日2013-11-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lessons from (S)-6-(1-(6-(1-Methyl-1H-Pyrazol-4-Yl)-[1,2, 4]Triazolo[4,3-B]Pyridazin-3-Yl)Ethyl)Quinoline (Pf-04254644), an Inhibitor of Receptor Tyrosine Kinase C-met with High Protein Kinase Selectivity But Broad Phosphodiesterase Family Inhibition Leading to Myocardial Degeneration in Rats.
J.Med.Chem., 56, 2013
5UG8
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BU of 5ug8 by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
分子名称: Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2017-04-26
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UG9
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BU of 5ug9 by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2018-10-10
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGA
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BU of 5uga by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
分子名称: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGB
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BU of 5ugb by Molmil
Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
分子名称: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGC
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BU of 5ugc by Molmil
Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-08
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
6OXD
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BU of 6oxd by Molmil
Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin
分子名称: 5'-DEOXYADENOSINE, COBALAMIN, Itaconyl coenzyme A, ...
著者Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M.
登録日2019-05-13
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair.
Science, 366, 2019
7K6O
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BU of 7k6o by Molmil
Crystal structure of PI3Kalpha inhibitor 10-5429
分子名称: (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
登録日2020-09-21
公開日2021-01-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.738 Å)
主引用文献Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
7K71
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BU of 7k71 by Molmil
Crystal structure of PI3Kalpha inhibitor 4-0686
分子名称: 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
登録日2020-09-21
公開日2021-01-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
7K6N
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Crystal structure of PI3Kalpha selective Inhibitor 11-1575
分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
著者Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
登録日2020-09-21
公開日2021-01-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
7K6M
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Crystal structure of PI3Kalpha selective Inhibitor PF-06843195
分子名称: 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E.
登録日2020-09-21
公開日2021-01-06
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.413 Å)
主引用文献Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
J.Med.Chem., 64, 2021
2FME
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BU of 2fme by Molmil
Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide
分子名称: (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ...
著者Sheriff, S.
登録日2006-01-09
公開日2006-04-18
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Inhibitors of human mitotic kinesin Eg5: Characterization of the 4-phenyl-tetrahydroisoquinoline lead series
Bioorg.Med.Chem.Lett., 16, 2006
4YES
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BU of 4yes by Molmil
Thrombin in complex with (S)-(4-chloro-2-((1-(5-methyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamido)methyl)phenyl)methanaminium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Hirudin, ...
著者Orth, P.
登録日2015-02-24
公開日2015-06-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Improved Stability of Proline-Derived Direct Thrombin Inhibitors through Hydroxyl to Heterocycle Replacement.
Acs Med.Chem.Lett., 6, 2015
3CI2
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BU of 3ci2 by Molmil
REFINEMENT OF THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF BARLEY SERINE PROTEINASE INHIBITOR 2 AND COMPARISON WITH THE STRUCTURES IN CRYSTALS
分子名称: CHYMOTRYPSIN INHIBITOR 2
著者Poulsen, F.M.
登録日1991-09-10
公開日1993-10-31
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Refinement of the three-dimensional solution structure of barley serine proteinase inhibitor 2 and comparison with the structures in crystals.
J.Mol.Biol., 222, 1991
6DUP
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BU of 6dup by Molmil
CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7
分子名称: (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2
著者Chen, X, Zhang, Y, Mclean, L.R.
登録日2018-06-21
公開日2018-08-29
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Bioorg. Med. Chem. Lett., 28, 2018

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